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IBS-ZINC06764243

 MMsINC code: MMs01971564
Type: Neutral
Formula: C21H28ClN3O4
SMILES:   Clc1ccc(cc1)C(CC(=O)N1CCC(CC1)C(O)=O)CNC(=O)C1NCCC1
InChI:   InChI=1/C21H28ClN3O4/c22-17-5-3-14(4-6-17)16(13-24-20(27)18-2-1-9-23-18)12-19(26)25-10-7-15(8-11-25)21(28)29/h3-6,15-16,18,23H,1-2,7-13H2,(H,24,27)(H,28,29)/t16-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.925 g/mol  logS: -2.77385  SlogP: 2.0051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670119  Sterimol/B1: 2.70387  Sterimol/B2: 5.17057  Sterimol/B3: 5.40393
  Sterimol/B4: 6.01733  Sterimol/L: 19.428 
 
 Surface and Volume Properties
  Accessible surface: 702.285  Positive charged surface: 478.093  Negative charged surface: 224.192  Volume: 393.875
  Hydrophobic surface: 529.301  Hydrophilic surface: 172.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.